CID 5284645

Alpha-zearalenol

Structural Information

Molecular Formula
C18H24O5
SMILES
C[C@H]1CCC[C@@H](CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O
InChI
InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1
InChIKey
FPQFYIAXQDXNOR-QDKLYSGJSA-N
Compound name
(4S,8R,12E)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

251
References

3486
Patents

320.16238 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16966 173.3
[M+Na]+ 343.15160 179.0
[M-H]- 319.15510 173.1
[M+NH4]+ 338.19620 182.9
[M+K]+ 359.12554 176.8
[M+H-H2O]+ 303.15964 170.9
[M+HCOO]- 365.16058 185.3
[M+CH3COO]- 379.17623 195.1
[M+Na-2H]- 341.13705 173.5
[M]+ 320.16183 166.6
[M]- 320.16293 166.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.